4-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]benzenesulfonamide

C16H21N5O2S — CID 56909543

IUPAC4-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNc2ncnc3c2CCNCC3)cc1
InChIInChI=1S/C16H21N5O2S/c17-24(22,23)13-3-1-12(2-4-13)5-10-19-16-14-6-8-18-9-7-15(14)20-11-21-16/h1-4,11,18H,5-10H2,(H2,17,22,23)(H,19,20,21)
InChIKeyKMQISHHPHOLIKQ-UHFFFAOYSA-N
MW347.44 g/mol
LogP0.47
Rot. Bonds5

About 4-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]benzenesulfonamide

4-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]benzenesulfonamide (PubChem CID 56909543) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 4-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]benzenesulfonamide
PubChem CID56909543
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name4-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNc2ncnc3c2CCNCC3)cc1
InChIInChI=1S/C16H21N5O2S/c17-24(22,23)13-3-1-12(2-4-13)5-10-19-16-14-6-8-18-9-7-15(14)20-11-21-16/h1-4,11,18H,5-10H2,(H2,17,22,23)(H,19,20,21)
InChIKeyKMQISHHPHOLIKQ-UHFFFAOYSA-N
XLogP0.47
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]benzenesulfonamide with MolForge

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Related Compounds

4-[2-(7H-purin-6-ylamino)ethyl]benzenesulfonamide
CID 519855
4-[2-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl]benzenesulfonamide
CID 72907968
4-[[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]benzenesulfonamide;dihydrochloride
CID 154890990
4-[2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 2960398
4-[2-[(3-cyanopyrazin-2-yl)amino]ethyl]benzenesulfonamide
CID 60620125
4-[2-[[6-(2-phenylethylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 112861041
N-[2-(4-fluorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56917544
4-[2-[(6-bromopyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 106194569
4-[2-[(3-amino-2-chloro-5,6,7,8-tetrahydroquinolin-4-yl)amino]ethyl]benzenesulfonamide
CID 139793800
4-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 2424566
4-[2-[(3-bromo-5-chloro-2-pyridinyl)amino]ethyl]benzenesulfonamide
CID 114835817
4-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 106194577

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]benzenesulfonamide (CID 56909543) is 4-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCNc2ncnc3c2CCNCC3)cc1.
What is the InChIKey of 4-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]benzenesulfonamide?
The InChIKey is KMQISHHPHOLIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c17-24(22,23)13-3-1-12(2-4-13)5-10-19-16-14-6-8-18-9-7-15(14)20-11-21-16/h1-4,11,18H,5-10H2,(H2,17,22,23)(H,19,20,21).
What are the key properties of 4-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]benzenesulfonamide?
4-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]benzenesulfonamide has a molecular weight of 347.44 g/mol, XLogP of 0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 56909543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).