N-[2-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]amino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide

C30H27N5O4S — CID 71655102

IUPACN-[2-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]amino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCNc3ccc4cc(-c5nc6ccccc6[nH]5)c(=O)oc4c3)cccc12
InChIInChI=1S/C30H27N5O4S/c1-35(2)26-11-5-8-22-21(26)7-6-12-28(22)40(37,38)32-16-15-31-20-14-13-19-17-23(30(36)39-27(19)18-20)29-33-24-9-3-4-10-25(24)34-29/h3-14,17-18,31-32H,15-16H2,1-2H3,(H,33,34)
InChIKeyNKLWUVVWACYZOA-UHFFFAOYSA-N
MW553.64 g/mol
LogP4.95
Rot. Bonds8

About N-[2-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]amino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide

N-[2-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]amino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide (PubChem CID 71655102) has the molecular formula C30H27N5O4S and a molecular weight of 553.64 g/mol. Its IUPAC name is N-[2-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]amino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]amino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide
PubChem CID71655102
Molecular FormulaC30H27N5O4S
Molecular Weight553.64 g/mol
Exact Mass553.18
IUPAC NameN-[2-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]amino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCNc3ccc4cc(-c5nc6ccccc6[nH]5)c(=O)oc4c3)cccc12
InChIInChI=1S/C30H27N5O4S/c1-35(2)26-11-5-8-22-21(26)7-6-12-28(22)40(37,38)32-16-15-31-20-14-13-19-17-23(30(36)39-27(19)18-20)29-33-24-9-3-4-10-25(24)34-29/h3-14,17-18,31-32H,15-16H2,1-2H3,(H,33,34)
InChIKeyNKLWUVVWACYZOA-UHFFFAOYSA-N
XLogP4.95
TPSA120.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.64
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-(1H-benzimidazol-2-yl)-7-[bis(prop-2-enyl)amino]chromen-2-one
CID 88718489
3-(1H-benzimidazol-2-yl)-7-[di(propan-2-yl)amino]chromen-2-one
CID 142605433
5-(dimethylamino)-N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexyl]naphthalene-1-sulfonamide
CID 14008934
N-(4-aminobutyl)-5-(dimethylamino)naphthalene-1-sulfonamide
CID 14656966
5-(dimethylamino)-N-(2-hydroxyethyl)naphthalene-1-sulfonamide
CID 12910720
3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one
CID 146405991
3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one
CID 157263798
N-[2-(1H-benzimidazol-2-yl)phenyl]naphthalene-1-sulfonamide
CID 25047873
5-(dimethylamino)-N-[2-(2-hydroxyethylamino)ethyl]naphthalene-1-sulfonamide
CID 70948428
2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-sulfonamide
CID 101459729
N-[3-(8-aminooctylamino)propyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 58260368
5-(dimethylamino)-N-(2-oxoethyl)naphthalene-1-sulfonamide
CID 18702175

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]amino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The IUPAC name of N-[2-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]amino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide (CID 71655102) is N-[2-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]amino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide.
What is the SMILES notation for N-[2-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]amino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The canonical SMILES for N-[2-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]amino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide is CN(C)c1cccc2c(S(=O)(=O)NCCNc3ccc4cc(-c5nc6ccccc6[nH]5)c(=O)oc4c3)cccc12.
What is the InChIKey of N-[2-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]amino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The InChIKey is NKLWUVVWACYZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O4S/c1-35(2)26-11-5-8-22-21(26)7-6-12-28(22)40(37,38)32-16-15-31-20-14-13-19-17-23(30(36)39-27(19)18-20)29-33-24-9-3-4-10-25(24)34-29/h3-14,17-18,31-32H,15-16H2,1-2H3,(H,33,34).
What are the key properties of N-[2-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]amino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
N-[2-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]amino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide has a molecular weight of 553.64 g/mol, XLogP of 4.95, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]amino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide is sourced from PubChem (CID 71655102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).