N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]ethenesulfonamide

C17H18ClN5O3S — CID 153314230

IUPACN-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)cn3)C2)cc1
InChIInChI=1S/C17H18ClN5O3S/c1-2-27(25,26)22-14-5-3-12(4-6-14)16(24)23-8-7-15(11-23)21-17-19-9-13(18)10-20-17/h2-6,9-10,15,22H,1,7-8,11H2,(H,19,20,21)
InChIKeyNPPHHOUDISHMQN-UHFFFAOYSA-N
MW407.88 g/mol
LogP2.34
Rot. Bonds6

About N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]ethenesulfonamide

N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]ethenesulfonamide (PubChem CID 153314230) has the molecular formula C17H18ClN5O3S and a molecular weight of 407.88 g/mol. Its IUPAC name is N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]ethenesulfonamide
PubChem CID153314230
Molecular FormulaC17H18ClN5O3S
Molecular Weight407.88 g/mol
Exact Mass407.08
IUPAC NameN-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)cn3)C2)cc1
InChIInChI=1S/C17H18ClN5O3S/c1-2-27(25,26)22-14-5-3-12(4-6-14)16(24)23-8-7-15(11-23)21-17-19-9-13(18)10-20-17/h2-6,9-10,15,22H,1,7-8,11H2,(H,19,20,21)
InChIKeyNPPHHOUDISHMQN-UHFFFAOYSA-N
XLogP2.34
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-ynamide
CID 153314165
(E)-N-[4-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 147643448
[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-(2,3-dihydro-1H-indol-6-yl)methanone
CID 153162079
N-[4-[3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 153314257
N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-(oxolan-3-yloxy)phenyl]prop-2-enamide
CID 175109645
N-[4-[(3R)-3-[(5-chloro-2-pyridinyl)amino]pyrrolidine-1-carbonyl]phenyl]-2-methylidenebutanamide
CID 162690060
N-[4-[(3R)-3-[(5-methyl-2-pyridinyl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 152523570
2-[4-[[(3R)-1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]phenyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 87790481
1-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 75379024
N-[4-[(3R)-3-[(5-ethynyl-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 153314025
N-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]but-2-ynamide
CID 153314142
N-[4-[(3R)-3-(quinazolin-2-ylamino)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 147721568

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]ethenesulfonamide?
The IUPAC name of N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]ethenesulfonamide (CID 153314230) is N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]ethenesulfonamide.
What is the SMILES notation for N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]ethenesulfonamide?
The canonical SMILES for N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]ethenesulfonamide is C=CS(=O)(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)cn3)C2)cc1.
What is the InChIKey of N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]ethenesulfonamide?
The InChIKey is NPPHHOUDISHMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O3S/c1-2-27(25,26)22-14-5-3-12(4-6-14)16(24)23-8-7-15(11-23)21-17-19-9-13(18)10-20-17/h2-6,9-10,15,22H,1,7-8,11H2,(H,19,20,21).
What are the key properties of N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]ethenesulfonamide?
N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]ethenesulfonamide has a molecular weight of 407.88 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]ethenesulfonamide is sourced from PubChem (CID 153314230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).