N,N-bis(1,3-benzothiazol-2-ylmethyl)-5-(dimethylamino)naphthalene-1-sulfonamide

C28H24N4O2S3 — CID 177476330

IUPACN,N-bis(1,3-benzothiazol-2-ylmethyl)-5-(dimethylamino)naphthalene-1-sulfonamide
SMILESCN(C)c1cccc2c(S(=O)(=O)N(Cc3nc4ccccc4s3)Cc3nc4ccccc4s3)cccc12
InChIInChI=1S/C28H24N4O2S3/c1-31(2)23-13-7-10-20-19(23)9-8-16-26(20)37(33,34)32(17-27-29-21-11-3-5-14-24(21)35-27)18-28-30-22-12-4-6-15-25(22)36-28/h3-16H,17-18H2,1-2H3
InChIKeyYDOGTCPRJYMLOW-UHFFFAOYSA-N
MW544.73 g/mol
LogP6.52
Rot. Bonds7

About N,N-bis(1,3-benzothiazol-2-ylmethyl)-5-(dimethylamino)naphthalene-1-sulfonamide

N,N-bis(1,3-benzothiazol-2-ylmethyl)-5-(dimethylamino)naphthalene-1-sulfonamide (PubChem CID 177476330) has the molecular formula C28H24N4O2S3 and a molecular weight of 544.73 g/mol. Its IUPAC name is N,N-bis(1,3-benzothiazol-2-ylmethyl)-5-(dimethylamino)naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN,N-bis(1,3-benzothiazol-2-ylmethyl)-5-(dimethylamino)naphthalene-1-sulfonamide
PubChem CID177476330
Molecular FormulaC28H24N4O2S3
Molecular Weight544.73 g/mol
Exact Mass544.11
IUPAC NameN,N-bis(1,3-benzothiazol-2-ylmethyl)-5-(dimethylamino)naphthalene-1-sulfonamide
SMILESCN(C)c1cccc2c(S(=O)(=O)N(Cc3nc4ccccc4s3)Cc3nc4ccccc4s3)cccc12
InChIInChI=1S/C28H24N4O2S3/c1-31(2)23-13-7-10-20-19(23)9-8-16-26(20)37(33,34)32(17-27-29-21-11-3-5-14-24(21)35-27)18-28-30-22-12-4-6-15-25(22)36-28/h3-16H,17-18H2,1-2H3
InChIKeyYDOGTCPRJYMLOW-UHFFFAOYSA-N
XLogP6.52
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.73
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(dimethylamino)-N,N-bis(pyridin-2-ylmethyl)naphthalene-1-sulfonamide
CID 102189253
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-methylpropanoic acid
CID 62817497
1-N-(1,3-benzothiazol-2-ylmethyl)-2-N,2-N-dimethylbenzene-1,2-diamine
CID 106759597
N-(1,3-benzothiazol-2-ylmethyl)-4-methoxy-N-methylbenzenesulfonamide
CID 9189850
N,N-bis(3-azidopropyl)-5-(dimethylamino)naphthalene-1-sulfonamide
CID 71405546
N-(1,3-benzothiazol-2-ylmethyl)-N-(furan-2-ylmethyl)benzenesulfonamide
CID 22110909
N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylethane-1,2-diamine
CID 62687569
N-(1,3-benzothiazol-2-ylmethyl)-N,3,4-trimethylbenzenesulfonamide
CID 9189865
methyl N-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]carbamate
CID 8803258
N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2-chloro-N-methylbenzenesulfonamide
CID 27664967
N-(1,3-benzothiazol-2-ylmethyl)-5-bromo-2-methoxy-N-methylbenzenesulfonamide
CID 27664981
6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N,N-diethylpyridine-3-sulfonamide
CID 8568025

Frequently Asked Questions

What is the IUPAC name of N,N-bis(1,3-benzothiazol-2-ylmethyl)-5-(dimethylamino)naphthalene-1-sulfonamide?
The IUPAC name of N,N-bis(1,3-benzothiazol-2-ylmethyl)-5-(dimethylamino)naphthalene-1-sulfonamide (CID 177476330) is N,N-bis(1,3-benzothiazol-2-ylmethyl)-5-(dimethylamino)naphthalene-1-sulfonamide.
What is the SMILES notation for N,N-bis(1,3-benzothiazol-2-ylmethyl)-5-(dimethylamino)naphthalene-1-sulfonamide?
The canonical SMILES for N,N-bis(1,3-benzothiazol-2-ylmethyl)-5-(dimethylamino)naphthalene-1-sulfonamide is CN(C)c1cccc2c(S(=O)(=O)N(Cc3nc4ccccc4s3)Cc3nc4ccccc4s3)cccc12.
What is the InChIKey of N,N-bis(1,3-benzothiazol-2-ylmethyl)-5-(dimethylamino)naphthalene-1-sulfonamide?
The InChIKey is YDOGTCPRJYMLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2S3/c1-31(2)23-13-7-10-20-19(23)9-8-16-26(20)37(33,34)32(17-27-29-21-11-3-5-14-24(21)35-27)18-28-30-22-12-4-6-15-25(22)36-28/h3-16H,17-18H2,1-2H3.
What are the key properties of N,N-bis(1,3-benzothiazol-2-ylmethyl)-5-(dimethylamino)naphthalene-1-sulfonamide?
N,N-bis(1,3-benzothiazol-2-ylmethyl)-5-(dimethylamino)naphthalene-1-sulfonamide has a molecular weight of 544.73 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(1,3-benzothiazol-2-ylmethyl)-5-(dimethylamino)naphthalene-1-sulfonamide is sourced from PubChem (CID 177476330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).