CID 101257562

C27H35N5O5S- — CID 101257562

IUPAC—
SMILESCN(C)c1cccc2c(S(=O)(=O)N(Cc3cccc(CO)n3)CC3N([O])C(C)(C)C(C)(C)N3[O-])cccc12
InChIInChI=1S/C27H35N5O5S/c1-26(2)27(3,4)32(35)25(31(26)34)17-30(16-19-10-7-11-20(18-33)28-19)38(36,37)24-15-9-12-21-22(24)13-8-14-23(21)29(5)6/h7-15,25,33H,16-18H2,1-6H3/q-1
InChIKeyJXGRQJAPTNBTTM-UHFFFAOYSA-N
MW541.67 g/mol
LogP3.33
Rot. Bonds8

About CID 101257562

CID 101257562 (PubChem CID 101257562) has the molecular formula C27H35N5O5S- and a molecular weight of 541.67 g/mol.

Molecular Properties

Compound NameCID 101257562
PubChem CID101257562
Molecular FormulaC27H35N5O5S-
Molecular Weight541.67 g/mol
Exact Mass541.24
IUPAC Name—
SMILESCN(C)c1cccc2c(S(=O)(=O)N(Cc3cccc(CO)n3)CC3N([O])C(C)(C)C(C)(C)N3[O-])cccc12
InChIInChI=1S/C27H35N5O5S/c1-26(2)27(3,4)32(35)25(31(26)34)17-30(16-19-10-7-11-20(18-33)28-19)38(36,37)24-15-9-12-21-22(24)13-8-14-23(21)29(5)6/h7-15,25,33H,16-18H2,1-6H3/q-1
InChIKeyJXGRQJAPTNBTTM-UHFFFAOYSA-N
XLogP3.33
TPSA123.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.67
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-(dimethylamino)-N,N-bis(pyridin-2-ylmethyl)naphthalene-1-sulfonamide
CID 102189253
N,N-bis(3-azidopropyl)-5-(dimethylamino)naphthalene-1-sulfonamide
CID 71405546
2-[3-[3-[carboxymethyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl-methylamino]propyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;ethane
CID 142835532
N,N-bis(1,3-benzothiazol-2-ylmethyl)-5-(dimethylamino)naphthalene-1-sulfonamide
CID 177476330
5-(dimethylamino)-N-(2-hydroxyethyl)naphthalene-1-sulfonamide
CID 12910720
5-(dimethylamino)-N-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-ethylamino]propyl]amino](214C)propyl]amino]propyl]-N-ethylnaphthalene-1-sulfonamide
CID 10820158
3-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxypropanamide
CID 10552396
3-[5-(dimethylamino)naphthalen-1-yl]sulfonyliminopentanedioic acid
CID 10571679
3-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-1-hydroxy-2,2,6,6-tetramethylpiperidin-4-amine
CID 91028187
5-(dimethylamino)-N,N-bis[4-[4-(ethylamino)butylamino]butyl]naphthalene-1-sulfonamide
CID 102092589
[6-[(dimethylamino)methyl]-2-pyridinyl]methanol
CID 15592300
sodium;5-(dimethylamino)naphthalene-1-sulfonic acid;hydride
CID 173060733

Frequently Asked Questions

What is the IUPAC name of CID 101257562?
The IUPAC name of CID 101257562 (CID 101257562) is not available.
What is the SMILES notation for CID 101257562?
The canonical SMILES for CID 101257562 is CN(C)c1cccc2c(S(=O)(=O)N(Cc3cccc(CO)n3)CC3N([O])C(C)(C)C(C)(C)N3[O-])cccc12.
What is the InChIKey of CID 101257562?
The InChIKey is JXGRQJAPTNBTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O5S/c1-26(2)27(3,4)32(35)25(31(26)34)17-30(16-19-10-7-11-20(18-33)28-19)38(36,37)24-15-9-12-21-22(24)13-8-14-23(21)29(5)6/h7-15,25,33H,16-18H2,1-6H3/q-1.
What are the key properties of CID 101257562?
CID 101257562 has a molecular weight of 541.67 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101257562 is sourced from PubChem (CID 101257562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).